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ENAMINE-ZINC03554445

 MMsINC code: MMs01505628
Type: Neutral
Formula: C15H23N3O2
SMILES:   O=C(NCc1ccc(cc1)C)C(NC(=O)N)C(CC)C
InChI:   InChI=1/C15H23N3O2/c1-4-11(3)13(18-15(16)20)14(19)17-9-12-7-5-10(2)6-8-12/h5-8,11,13H,4,9H2,1-3H3,(H,17,19)(H3,16,18,20)/t11-,13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.7232 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.368 g/mol  logS: -3.37068  SlogP: 1.96062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0659898  Sterimol/B1: 2.14625  Sterimol/B2: 3.2375  Sterimol/B3: 3.47423
  Sterimol/B4: 7.25592  Sterimol/L: 15.6704 
 
 Surface and Volume Properties
  Accessible surface: 544.837  Positive charged surface: 367.362  Negative charged surface: 177.475  Volume: 284.875
  Hydrophobic surface: 362.264  Hydrophilic surface: 182.573
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.